Crystallographic study of 3-methoxy-4-(prop-2-ynyloxy)benzaldehyde using laboratory X-ray powder diffraction data and Hirshfeld surface analysis

Ab-initio crystal structure determination using laboratory X-ray powder diffraction data of 3-methoxy-4-(prop-2-ynyloxy)benzaldehyde (1) has been carried out. The indexing of X-ray powder diffraction pattern resulted in monoclinic unit cell. After solving the structure, the Rietveld refinement conve...

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Bibliographic Details
Main Authors: Dey, Tanusri, Mukherjee, Alok Kumar
Format: Conference Proceeding
Language:English
Subjects:
Benzaldehyde
Chemical bonds
Crystal structure
Crystallography
Data analysis
Diffraction patterns
Supramolecular frameworks
Surface analysis (chemical)
Three dimensional analysis
Two dimensional analysis
Unit cell
X ray powder diffraction
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Summary:Ab-initio crystal structure determination using laboratory X-ray powder diffraction data of 3-methoxy-4-(prop-2-ynyloxy)benzaldehyde (1) has been carried out. The indexing of X-ray powder diffraction pattern resulted in monoclinic unit cell. After solving the structure, the Rietveld refinement converged to Rp = 0.0404, wRp = 0.0548 for 1. The nature of intermolecular interactions in 1 has been analyzed through Hirshfeld surface and two-dimensional fingerprint plot. The crystal packing in 1 is influenced by C-H···O bonds and π···π interactions, which assemble molecules into three-dimensional supramolecular framework. Hirshfeld surface analysis of 1 as well as a few related benzaldehyde derivatives retrieved from the Cambridge Structural Database (CSD) indicate that about 60% of the Hirshfeld surface areas in these compounds are due to H···H and C···H contacts.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0224577